methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

C16H18N2O7S — CID 164696186

IUPACmethyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(S(=O)(=O)c1ccc3c(c1)NC(=O)CO3)C2
InChIInChI=1S/C16H18N2O7S/c1-23-15(20)16-8-18(5-10(16)6-24-9-16)26(21,22)11-2-3-13-12(4-11)17-14(19)7-25-13/h2-4,10H,5-9H2,1H3,(H,17,19)/t10-,16-/m0/s1
InChIKeyDTLHDJAHEKDUDX-QFYYESIMSA-N
MW382.39 g/mol
LogP-0.17
Rot. Bonds3

About methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 164696186) has the molecular formula C16H18N2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
PubChem CID164696186
Molecular FormulaC16H18N2O7S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Namemethyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(S(=O)(=O)c1ccc3c(c1)NC(=O)CO3)C2
InChIInChI=1S/C16H18N2O7S/c1-23-15(20)16-8-18(5-10(16)6-24-9-16)26(21,22)11-2-3-13-12(4-11)17-14(19)7-25-13/h2-4,10H,5-9H2,1H3,(H,17,19)/t10-,16-/m0/s1
InChIKeyDTLHDJAHEKDUDX-QFYYESIMSA-N
XLogP-0.17
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92870844
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide
CID 169414716
N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329309
N-(2-ethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548692

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 164696186) is methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12COC[C@@H]1CN(S(=O)(=O)c1ccc3c(c1)NC(=O)CO3)C2.
What is the InChIKey of methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is DTLHDJAHEKDUDX-QFYYESIMSA-N. The full InChI is InChI=1S/C16H18N2O7S/c1-23-15(20)16-8-18(5-10(16)6-24-9-16)26(21,22)11-2-3-13-12(4-11)17-14(19)7-25-13/h2-4,10H,5-9H2,1H3,(H,17,19)/t10-,16-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 382.39 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 164696186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).